[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C30H31F3N2O5S — CID 3535926

IUPAC[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C30H31F3N2O5S/c31-30(32,33)24-3-1-5-27(14-24)41(37,38)40-25-8-6-20(7-9-25)18-35(19-26-4-2-10-39-26)28(36)34-29-15-21-11-22(16-29)13-23(12-21)17-29/h1-10,14,21-23H,11-13,15-19H2,(H,34,36)
InChIKeyIAMKAQGFXRBWMZ-UHFFFAOYSA-N
MW588.65 g/mol
LogP6.75
Rot. Bonds8

About [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3535926) has the molecular formula C30H31F3N2O5S and a molecular weight of 588.65 g/mol. Its IUPAC name is [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3535926
Molecular FormulaC30H31F3N2O5S
Molecular Weight588.65 g/mol
Exact Mass588.19
IUPAC Name[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1
InChIInChI=1S/C30H31F3N2O5S/c31-30(32,33)24-3-1-5-27(14-24)41(37,38)40-25-8-6-20(7-9-25)18-35(19-26-4-2-10-39-26)28(36)34-29-15-21-11-22(16-29)13-23(12-21)17-29/h1-10,14,21-23H,11-13,15-19H2,(H,34,36)
InChIKeyIAMKAQGFXRBWMZ-UHFFFAOYSA-N
XLogP6.75
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4109789
[4-[[(4-chlorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4163172
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[3-[[[2-(4-chlorophenoxy)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5004251
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259

Frequently Asked Questions

What is the IUPAC name of [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3535926) is [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is O=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is IAMKAQGFXRBWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O5S/c31-30(32,33)24-3-1-5-27(14-24)41(37,38)40-25-8-6-20(7-9-25)18-35(19-26-4-2-10-39-26)28(36)34-29-15-21-11-22(16-29)13-23(12-21)17-29/h1-10,14,21-23H,11-13,15-19H2,(H,34,36).
What are the key properties of [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 588.65 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3535926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).